3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile

C15H19N3 — CID 67276098

IUPAC3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2[C@@H]3CC[C@H]2CC(N)C3)c1
InChIInChI=1S/C15H19N3/c16-9-11-2-1-3-12(6-11)10-18-14-4-5-15(18)8-13(17)7-14/h1-3,6,13-15H,4-5,7-8,10,17H2/t13?,14-,15+
InChIKeyZLKLDZUQXXUTKT-GOOCMWNKSA-N
MW241.34 g/mol
LogP2.01
Rot. Bonds2

About 3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile

3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile (PubChem CID 67276098) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
PubChem CID67276098
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2[C@@H]3CC[C@H]2CC(N)C3)c1
InChIInChI=1S/C15H19N3/c16-9-11-2-1-3-12(6-11)10-18-14-4-5-15(18)8-13(17)7-14/h1-3,6,13-15H,4-5,7-8,10,17H2/t13?,14-,15+
InChIKeyZLKLDZUQXXUTKT-GOOCMWNKSA-N
XLogP2.01
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile
CID 134792406
3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
CID 61234615
(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
CID 12832104
4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyridine-2-carbonitrile
CID 63882762
8-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61233101
(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 98110557
3-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
CID 62712714
3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile
CID 117045351
9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine;dihydrochloride
CID 53408523
8-(pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61233276
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 134788825

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile (CID 67276098) is 3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile is N#Cc1cccc(CN2[C@@H]3CC[C@H]2CC(N)C3)c1.
What is the InChIKey of 3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile?
The InChIKey is ZLKLDZUQXXUTKT-GOOCMWNKSA-N. The full InChI is InChI=1S/C15H19N3/c16-9-11-2-1-3-12(6-11)10-18-14-4-5-15(18)8-13(17)7-14/h1-3,6,13-15H,4-5,7-8,10,17H2/t13?,14-,15+.
What are the key properties of 3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile?
3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile has a molecular weight of 241.34 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 67276098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).